LAMMPS (27 Nov 2018)
  using 1 OpenMP thread(s) per MPI task
# 3d metal shear simulation

units		metal
boundary	s s p

atom_style	atomic
lattice		fcc 3.52
Lattice spacing in x,y,z = 3.52 3.52 3.52
region		box block 0 16.0 0 10.0 0 2.828427
create_box	3 box
Created orthogonal box = (0 0 0) to (56.32 35.2 9.95606)
  1 by 1 by 1 MPI processor grid

lattice		fcc 3.52 orient	x 1 0 0 orient y 0 1 1 orient z 0 -1 1 		origin 0.5 0 0
Lattice spacing in x,y,z = 3.52 4.97803 4.97803
create_atoms	1 box
Created 1912 atoms
  Time spent = 0.000667334 secs

pair_style	meam
pair_coeff	* * library.meam Ni4 Ni.meam Ni4 Ni4 Ni4
Reading potential file library.meam with DATE: 2012-06-29
Reading potential file Ni.meam with DATE: 2007-06-11

neighbor	0.3 bin
neigh_modify	delay 5

region		lower block INF INF INF 0.9 INF INF
region		upper block INF INF 6.1 INF INF INF
group		lower region lower
264 atoms in group lower
group		upper region upper
264 atoms in group upper
group		boundary union lower upper
528 atoms in group boundary
group		mobile subtract all boundary
1384 atoms in group mobile

set		group lower type 2
  264 settings made for type
set		group upper type 3
  264 settings made for type

# void

#region		void cylinder z 8 5 2.5 INF INF
#delete_atoms	region void

# temp controllers

compute		new3d mobile temp
compute		new2d mobile temp/partial 0 1 1

# equilibrate

velocity	mobile create 300.0 5812775 temp new3d
fix		1 all nve
fix		2 boundary setforce 0.0 0.0 0.0

fix		3 mobile temp/rescale 10 300.0 300.0 10.0 1.0
fix_modify	3 temp new3d

thermo		25
thermo_modify	temp new3d
WARNING: Temperature for thermo pressure is not for group all (src/thermo.cpp:488)

timestep	0.001
run		100
Neighbor list info ...
  update every 1 steps, delay 5 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 4.3
  ghost atom cutoff = 4.3
  binsize = 2.15, bins = 27 17 5
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair meam, perpetual
      attributes: full, newton on
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
  (2) pair meam, perpetual, half/full from (1)
      attributes: half, newton on
      pair build: halffull/newton
      stencil: none
      bin: none
Per MPI rank memory allocation (min/avg/max) = 9.788 | 9.788 | 9.788 Mbytes
Step Temp E_pair E_mol TotEng Press Volume 
       0          300   -8232.7767            0   -8179.1466    1386.6643     19547.02 
      25    222.78953   -8188.1215            0   -8148.2941    9095.9003     19547.02 
      50          300   -8149.7654            0   -8096.1353    10633.139    19684.382 
      75    304.80657   -8163.4557            0   -8108.9665    7045.4555    19759.745 
     100          300   -8173.6884            0   -8120.0584    5952.5197    19886.589 
Loop time of 1.24344 on 1 procs for 100 steps with 1912 atoms

Performance: 6.948 ns/day, 3.454 hours/ns, 80.422 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1.2191     | 1.2191     | 1.2191     |   0.0 | 98.05
Neigh   | 0.017918   | 0.017918   | 0.017918   |   0.0 |  1.44
Comm    | 0.0016081  | 0.0016081  | 0.0016081  |   0.0 |  0.13
Output  | 0.00010872 | 0.00010872 | 0.00010872 |   0.0 |  0.01
Modify  | 0.0035257  | 0.0035257  | 0.0035257  |   0.0 |  0.28
Other   |            | 0.001145   |            |       |  0.09

Nlocal:    1912 ave 1912 max 1912 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    1672 ave 1672 max 1672 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    23806 ave 23806 max 23806 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  47612 ave 47612 max 47612 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 47612
Ave neighs/atom = 24.9017
Neighbor list builds = 5
Dangerous builds = 0

# shear

velocity	upper set 1.0 0 0
velocity	mobile ramp vx 0.0 1.0 y 1.4 8.6 sum yes

unfix		3
fix		3 mobile temp/rescale 10 300.0 300.0 10.0 1.0
fix_modify	3 temp new2d

#dump		1 all atom 500 dump.meam.shear

#dump		2 all image 100 image.*.jpg type type #		axes yes 0.8 0.02 view 0 0 zoom 1.5 up 0 1 0 adiam 2.0
#dump_modify	2 pad 4

#dump		3 all movie 100 movie.mpg type type #		axes yes 0.8 0.02 view 0 0 zoom 1.5 up 0 1 0 adiam 2.0
#dump_modify	3 pad 4

thermo		100
thermo_modify	temp new2d
WARNING: Temperature for thermo pressure is not for group all (src/thermo.cpp:488)

reset_timestep	0
run		3000
Per MPI rank memory allocation (min/avg/max) = 9.964 | 9.964 | 9.964 Mbytes
Step Temp E_pair E_mol TotEng Press Volume 
       0    300.39988   -8173.6884            0   -8137.8874    4992.9799    19894.297 
     100    292.06374   -8177.7096            0   -8142.9021    2568.3756     19871.53 
     200    306.69894   -8177.1357            0    -8140.584    874.24118     20047.24 
     300    295.68216   -8172.9213            0   -8137.6825   -1049.0799    20091.759 
     400    308.99955   -8169.6355            0   -8132.8096   -1785.9554    20121.698 
     500    303.85688   -8163.9842            0   -8127.7712   -150.60892    20183.813 
     600          300   -8157.7627            0   -8122.0093    1492.8514    20279.887 
     700          300   -8148.1314            0   -8112.3781    3507.1949    20435.297 
     800          300   -8139.1805            0   -8103.4272    3628.5908    20509.519 
     900    305.03217   -8126.7741            0    -8090.421    5313.7881    20638.992 
    1000     303.7648   -8112.1574            0   -8075.9554    7433.3182    20767.243 
    1100    302.39719   -8096.1399            0   -8060.1009    9681.7687    20888.167 
    1200     304.0492   -8080.7022            0   -8044.4663    11621.974    21011.532 
    1300    303.56399   -8062.0984            0   -8025.9203    11410.792    21125.127 
    1400    309.92342   -8046.0009            0   -8009.0649     12408.16     21246.05 
    1500          300   -8034.7095            0   -7998.9562    14845.279    21363.308 
    1600          300   -8028.4584            0   -7992.7051    15120.946    21489.117 
    1700    308.24098   -8015.9617            0   -7979.2262    14714.985    21612.483 
    1800          300   -8013.5445            0   -7977.7911    11955.097     21737.07 
    1900          300   -8012.2934            0   -7976.5401    6668.5401    21854.329 
    2000          300   -8025.5575            0   -7989.8041    1991.1401    21981.359 
    2100          300   -8027.6564            0   -7991.9031    15.137723    22109.611 
    2200          300   -8029.7898            0   -7994.0364   -583.82386    22225.648 
    2300          300    -8033.278            0   -7997.5247   -657.14777    22344.128 
    2400          300   -8040.6711            0   -8004.9178   -826.53135    22473.601 
    2500          300   -8037.7007            0   -8001.9473    547.23901    22594.524 
    2600    306.30094   -8036.6072            0   -8000.1029    2870.9529    22721.555 
    2700    309.00737   -8033.9906            0   -7997.1638    4440.4698    22832.706 
    2800          300   -8030.7816            0   -7995.0282    1519.7066    22956.072 
    2900    307.99687   -8026.5913            0   -7989.8849   -1143.0985    23089.209 
    3000          300   -8021.6011            0   -7985.8477   -4089.7884    23199.139 
Loop time of 40.4198 on 1 procs for 3000 steps with 1912 atoms

Performance: 6.413 ns/day, 3.743 hours/ns, 74.221 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.44      | 39.44      | 39.44      |   0.0 | 97.58
Neigh   | 0.78059    | 0.78059    | 0.78059    |   0.0 |  1.93
Comm    | 0.0537     | 0.0537     | 0.0537     |   0.0 |  0.13
Output  | 0.00090766 | 0.00090766 | 0.00090766 |   0.0 |  0.00
Modify  | 0.1089     | 0.1089     | 0.1089     |   0.0 |  0.27
Other   |            | 0.03561    |            |       |  0.09

Nlocal:    1912 ave 1912 max 1912 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    1658 ave 1658 max 1658 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    23146 ave 23146 max 23146 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  46292 ave 46292 max 46292 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 46292
Ave neighs/atom = 24.2113
Neighbor list builds = 222
Dangerous builds = 0
Total wall time: 0:00:41
